CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-594.939687
Energy at 298.15K	-594.952556
HF Energy	-593.896396
Nuclear repulsion energy	300.539770

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3006	20.52
2	A'	3169	3002	29.21
3	A'	3091	2928	23.21
4	A'	3087	2923	22.16
5	A'	3085	2921	29.50
6	A'	3078	2915	30.46
7	A'	3070	2908	20.41
8	A'	1547	1466	8.13
9	A'	1543	1462	3.63
10	A'	1532	1451	1.09
11	A'	1527	1447	1.13
12	A'	1517	1437	8.17
13	A'	1452	1375	4.61
14	A'	1450	1373	7.34
15	A'	1412	1337	4.66
16	A'	1355	1283	19.61
17	A'	1308	1239	18.39
18	A'	1149	1089	3.96
19	A'	1098	1040	5.50
20	A'	1089	1031	0.49
21	A'	1029	974	4.42
22	A'	936	887	2.61
23	A'	808	765	0.68
24	A'	730	692	0.28
25	A'	397	376	0.24
26	A'	313	296	0.78
27	A'	282	267	0.72
28	A'	111	105	0.27
29	A"	3184	3015	21.54
30	A"	3169	3001	48.97
31	A"	3145	2979	2.16
32	A"	3140	2974	14.79
33	A"	3124	2959	5.61
34	A"	1540	1459	10.75
35	A"	1534	1452	11.32
36	A"	1356	1284	0.17
37	A"	1301	1232	0.19
38	A"	1281	1213	0.15
39	A"	1115	1056	3.79
40	A"	1085	1028	0.01
41	A"	898	850	0.60
42	A"	815	772	7.47
43	A"	769	728	4.08
44	A"	266	252	0.08
45	A"	253	239	0.02
46	A"	123	117	1.01
47	A"	67	63	0.39
48	A"	50	48	0.34

Unscaled Zero Point Vibrational Energy (zpe) 36276.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34357.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*

A	B	C
0.38309	0.03441	0.03253

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.376	2.249	0.000
H2	3.468	2.221	0.000
H3	2.051	2.801	0.884
H4	2.051	2.801	-0.884
C5	1.812	0.834	0.000
H6	2.153	0.292	-0.886
H7	2.153	0.292	0.886
S8	0.000	0.891	0.000
C9	-0.335	-0.888	0.000
H10	0.119	-1.341	-0.888
H11	0.119	-1.341	0.888
C12	-1.837	-1.147	0.000
H13	-2.285	-0.673	0.879
H14	-2.285	-0.673	-0.879
C15	-2.154	-2.640	0.000
H16	-1.738	-3.131	-0.884
H17	-1.738	-3.131	0.884
H18	-3.233	-2.814	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0925	1.0917	1.0917	1.5233	2.1604	2.1604	2.7367	4.1468	4.3332	4.3332	5.4118	5.5710	5.5710	6.6655	6.8298	6.8298	7.5559
H2	1.0925		1.7679	1.7679	2.1601	2.4975	2.4975	3.7143	4.9129	4.9698	4.9698	6.2844	6.4997	6.4997	7.4326	7.5182	7.5182	8.3817
H3	1.0917	1.7679		1.7685	2.1697	3.0728	2.5114	2.9389	4.4822	4.9025	4.5711	5.6117	5.5562	5.8293	6.9336	7.2571	7.0385	7.7607
H4	1.0917	1.7679	1.7685		2.1697	2.5114	3.0728	2.9389	4.4822	4.5711	4.9025	5.6117	5.8293	5.5562	6.9336	7.0385	7.2571	7.7607
C5	1.5233	2.1601	2.1697	2.1697		1.0937	1.0937	1.8129	2.7530	2.8964	2.8964	4.1527	4.4531	4.4531	5.2729	5.3946	5.3946	6.2256
H6	2.1604	2.4975	3.0728	2.5114	1.0937		1.7726	2.4042	2.8933	2.6090	3.1549	4.3336	4.8728	4.5418	5.2854	5.1818	5.4758	6.2800
H7	2.1604	2.4975	2.5114	3.0728	1.0937	1.7726		2.4042	2.8933	3.1549	2.6090	4.3336	4.5418	4.8728	5.2854	5.4758	5.1818	6.2800
S8	2.7367	3.7143	2.9389	2.9389	1.8129	2.4042	2.4042		1.8107	2.4053	2.4053	2.7442	2.9052	2.9052	4.1365	4.4692	4.4692	4.9170
C9	4.1468	4.9129	4.4822	4.4822	2.7530	2.8933	2.8933	1.8107		1.0951	1.0951	1.5241	2.1494	2.1494	2.5253	2.7883	2.7883	3.4788
H10	4.3332	4.9698	4.9025	4.5711	2.8964	2.6090	3.1549	2.4053	1.0951		1.7752	2.1567	3.0569	2.4948	2.7641	2.5782	3.1280	3.7666
H11	4.3332	4.9698	4.5711	4.9025	2.8964	3.1549	2.6090	2.4053	1.0951	1.7752		2.1567	2.4948	3.0569	2.7641	3.1280	2.5782	3.7666
C12	5.4118	6.2844	5.6117	5.6117	4.1527	4.3336	4.3336	2.7442	1.5241	2.1567	2.1567		1.0945	1.0945	1.5263	2.1737	2.1737	2.1736
H13	5.5710	6.4997	5.5562	5.8293	4.4531	4.8728	4.5418	2.9052	2.1494	3.0569	2.4948	1.0945		1.7581	2.1587	3.0736	2.5179	2.5009
H14	5.5710	6.4997	5.8293	5.5562	4.4531	4.5418	4.8728	2.9052	2.1494	2.4948	3.0569	1.0945	1.7581		2.1587	2.5179	3.0736	2.5009
C15	6.6655	7.4326	6.9336	6.9336	5.2729	5.2854	5.2854	4.1365	2.5253	2.7641	2.7641	1.5263	2.1587	2.1587		1.0931	1.0931	1.0924
H16	6.8298	7.5182	7.2571	7.0385	5.3946	5.1818	5.4758	4.4692	2.7883	2.5782	3.1280	2.1737	3.0736	2.5179	1.0931		1.7675	1.7654
H17	6.8298	7.5182	7.0385	7.2571	5.3946	5.4758	5.1818	4.4692	2.7883	3.1280	2.5782	2.1737	2.5179	3.0736	1.0931	1.7675		1.7654
H18	7.5559	8.3817	7.7607	7.7607	6.2256	6.2800	6.2800	4.9170	3.4788	3.7666	3.7666	2.1736	2.5009	2.5009	1.0924	1.7654	1.7654

picture of Ethyl propyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.205	C1	C5	H7	110.205
C1	C5	S8	109.929	H2	C1	H3	108.078
H2	C1	H4	108.078	H2	C1	C5	110.251
H3	C1	H4	108.191	H3	C1	C5	111.066
H4	C1	C5	111.066	C5	S8	C9	98.884
H6	C5	H7	108.262	H6	C5	S8	109.102
H7	C5	S8	109.102	S8	C9	H10	109.249
S8	C9	H11	109.249	S8	C9	C12	110.455
C9	C12	H13	109.233	C9	C12	H14	109.233
C9	C12	C15	111.757	H10	C9	H11	108.299
H10	C9	C12	109.775	H11	C9	C12	109.775
C12	C15	H16	111.083	C12	C15	H17	111.083
C12	C15	H18	111.119	H13	C12	H14	106.863
H13	C12	C15	109.814	H14	C12	C15	109.814
H16	C15	H17	107.888	H16	C15	H18	107.756
H17	C15	H18	107.756

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (Ethyl propyl sulfide)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)